4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide

C33H31N9O2 — CID 134574448

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4c(ccn4C)n3)c2)cc1
InChIInChI=1S/C33H31N9O2/c1-41(2)16-5-8-28(43)36-24-11-9-21(10-12-24)32(44)37-25-6-4-7-26(19-25)38-33-39-27-14-17-42(3)30(27)29(40-33)23-18-22-13-15-34-31(22)35-20-23/h4-15,17-20H,16H2,1-3H3,(H,34,35)(H,36,43)(H,37,44)(H,38,39,40)/b8-5+
InChIKeyHVFJZBQYFREOTE-VMPITWQZSA-N
MW585.67 g/mol
LogP5.56
Rot. Bonds9

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 134574448) has the molecular formula C33H31N9O2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID134574448
Molecular FormulaC33H31N9O2
Molecular Weight585.67 g/mol
Exact Mass585.26
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4c(ccn4C)n3)c2)cc1
InChIInChI=1S/C33H31N9O2/c1-41(2)16-5-8-28(43)36-24-11-9-21(10-12-24)32(44)37-25-6-4-7-26(19-25)38-33-39-27-14-17-42(3)30(27)29(40-33)23-18-22-13-15-34-31(22)35-20-23/h4-15,17-20H,16H2,1-3H3,(H,34,35)(H,36,43)(H,37,44)(H,38,39,40)/b8-5+
InChIKeyHVFJZBQYFREOTE-VMPITWQZSA-N
XLogP5.56
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide (CID 134574448) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(-c4cnc5[nH]ccc5c4)c4c(ccn4C)n3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is HVFJZBQYFREOTE-VMPITWQZSA-N. The full InChI is InChI=1S/C33H31N9O2/c1-41(2)16-5-8-28(43)36-24-11-9-21(10-12-24)32(44)37-25-6-4-7-26(19-25)38-33-39-27-14-17-42(3)30(27)29(40-33)23-18-22-13-15-34-31(22)35-20-23/h4-15,17-20H,16H2,1-3H3,(H,34,35)(H,36,43)(H,37,44)(H,38,39,40)/b8-5+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 585.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 134574448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).